3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2,2-trifluoroethyl)aniline

C33H31ClF6N2O — CID 10153354

IUPAC3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2,2-trifluoroethyl)aniline
SMILESFC(F)(F)CNc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C33H31ClF6N2O/c34-31-26(14-7-17-30(31)33(38,39)40)21-42(22-29(24-10-3-1-4-11-24)25-12-5-2-6-13-25)18-9-19-43-28-16-8-15-27(20-28)41-23-32(35,36)37/h1-8,10-17,20,29,41H,9,18-19,21-23H2
InChIKeyWWIXCXAFKRBLDD-UHFFFAOYSA-N
MW621.07 g/mol
LogP9.44
Rot. Bonds13

About 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2,2-trifluoroethyl)aniline

3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 10153354) has the molecular formula C33H31ClF6N2O and a molecular weight of 621.07 g/mol. Its IUPAC name is 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2,2-trifluoroethyl)aniline
PubChem CID10153354
Molecular FormulaC33H31ClF6N2O
Molecular Weight621.07 g/mol
Exact Mass620.20
IUPAC Name3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2,2-trifluoroethyl)aniline
SMILESFC(F)(F)CNc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C33H31ClF6N2O/c34-31-26(14-7-17-30(31)33(38,39)40)21-42(22-29(24-10-3-1-4-11-24)25-12-5-2-6-13-25)18-9-19-43-28-16-8-15-27(20-28)41-23-32(35,36)37/h1-8,10-17,20,29,41H,9,18-19,21-23H2
InChIKeyWWIXCXAFKRBLDD-UHFFFAOYSA-N
XLogP9.44
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.07
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2,2-trifluoroethyl)aniline (CID 10153354) is 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2,2-trifluoroethyl)aniline is FC(F)(F)CNc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is WWIXCXAFKRBLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF6N2O/c34-31-26(14-7-17-30(31)33(38,39)40)21-42(22-29(24-10-3-1-4-11-24)25-12-5-2-6-13-25)18-9-19-43-28-16-8-15-27(20-28)41-23-32(35,36)37/h1-8,10-17,20,29,41H,9,18-19,21-23H2.
What are the key properties of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2,2-trifluoroethyl)aniline?
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 621.07 g/mol, XLogP of 9.44, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 10153354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).